(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid

C27H28N2O6S — CID 3013738

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C27H28N2O6S/c1-18-12-14-19(15-13-18)36(33,34)28-16-6-11-25(26(30)31)29-27(32)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25,28H,6,11,16-17H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyCFFKOFOLKHKTEU-VWLOTQADSA-N
MW508.60 g/mol
LogP4.05
Rot. Bonds10

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid (PubChem CID 3013738) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
PubChem CID3013738
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid
SMILESCc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C27H28N2O6S/c1-18-12-14-19(15-13-18)36(33,34)28-16-6-11-25(26(30)31)29-27(32)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25,28H,6,11,16-17H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyCFFKOFOLKHKTEU-VWLOTQADSA-N
XLogP4.05
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid (CID 3013738) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid is Cc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is CFFKOFOLKHKTEU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-18-12-14-19(15-13-18)36(33,34)28-16-6-11-25(26(30)31)29-27(32)35-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25,28H,6,11,16-17H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 508.60 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 3013738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).